PC-Compounds ::= { { id { id cid 66882003 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42 }, element { o, o, o, o, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 5, value -1 }, { aid 8, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 7, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 17, 17, 18, 18, 18, 19, 20, 21, 21, 22, 25, 25, 25, 26, 26, 26 }, aid2 { 13, 17, 23, 25, 24, 26, 23, 8, 8, 24, 11, 20, 35, 36, 11, 12, 14, 15, 23, 27, 28, 14, 16, 29, 16, 30, 31, 19, 21, 19, 20, 24, 32, 22, 22, 33, 34, 37, 38, 39, 40, 41, 42 }, order { single, single, single, single, single, single, double, single, double, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42 }, conformers { { x { { -1044, 10, -3 }, { 3454, 10, -3 }, { -20259, 10, -4 }, { 17246, 10, -4 }, { 50761, 10, -4 }, { 42708, 10, -4 }, { -43162, 10, -4 }, { 41143, 10, -4 }, { -5166, 10, -3 }, { 20023, 10, -4 }, { 2801, 10, -3 }, { 24932, 10, -4 }, { 2315, 10, -4 }, { 7176, 10, -4 }, { 2315, 10, -3 }, { 10301, 10, -4 }, { -20501, 10, -4 }, { -31844, 10, -4 }, { -21528, 10, -4 }, { -41134, 10, -4 }, { -2979, 10, -3 }, { -40108, 10, -4 }, { 24838, 10, -4 }, { -32635, 10, -4 }, { 35642, 10, -4 }, { -19722, 10, -4 }, { 35066, 10, -4 }, { 18764, 10, -4 }, { 1105, 10, -4 }, { 29258, 10, -4 }, { 6562, 10, -4 }, { -14502, 10, -4 }, { -29038, 10, -4 }, { -47279, 10, -4 }, { -58275, 10, -4 }, { -52571, 10, -4 }, { 26312, 10, -4 }, { 38165, 10, -4 }, { 43685, 10, -4 }, { -9254, 10, -4 }, { -25309, 10, -4 }, { -23696, 10, -4 } }, y { { 27066, 10, -4 }, { -24366, 10, -4 }, { -19127, 10, -4 }, { -21217, 10, -4 }, { 12228, 10, -4 }, { -3838, 10, -4 }, { -209, 10, -2 }, { 6387, 10, -4 }, { -8536, 10, -4 }, { 7227, 10, -4 }, { 11534, 10, -4 }, { -2932, 10, -4 }, { 21914, 10, -4 }, { 12417, 10, -4 }, { 21033, 10, -4 }, { 26222, 10, -4 }, { 18316, 10, -4 }, { -2564, 10, -4 }, { 6396, 10, -4 }, { 397, 10, -4 }, { 21277, 10, -4 }, { 12318, 10, -4 }, { -17071, 10, -4 }, { -14938, 10, -4 }, { -3802, 10, -3 }, { -31224, 10, -4 }, { -279, 10, -4 }, { -2931, 10, -4 }, { 9142, 10, -4 }, { 24488, 10, -4 }, { 33614, 10, -4 }, { 4329, 10, -4 }, { 30546, 10, -4 }, { 14751, 10, -4 }, { -6221, 10, -4 }, { -17311, 10, -4 }, { -43362, 10, -4 }, { -38549, 10, -4 }, { -42682, 10, -4 }, { -33272, 10, -4 }, { -30039, 10, -4 }, { -39564, 10, -4 } }, z { { -175, 10, -4 }, { 16266, 10, -4 }, { -13484, 10, -4 }, { 133, 10, -3 }, { -1287, 10, -4 }, { -13894, 10, -4 }, { -12008, 10, -4 }, { -6813, 10, -4 }, { 11166, 10, -4 }, { 561, 10, -3 }, { -4984, 10, -4 }, { 15417, 10, -4 }, { -1769, 10, -4 }, { 7218, 10, -4 }, { -13969, 10, -4 }, { -12363, 10, -4 }, { 2566, 10, -4 }, { -1801, 10, -4 }, { -4606, 10, -4 }, { 8175, 10, -4 }, { 12542, 10, -4 }, { 15345, 10, -4 }, { 9983, 10, -4 }, { -9461, 10, -4 }, { 12118, 10, -4 }, { -21122, 10, -4 }, { 18664, 10, -4 }, { 2449, 10, -3 }, { 15624, 10, -4 }, { -22275, 10, -4 }, { -19393, 10, -4 }, { -12645, 10, -4 }, { 18162, 10, -4 }, { 23144, 10, -4 }, { 18462, 10, -4 }, { 6239, 10, -4 }, { 14154, 10, -4 }, { 1484, 10, -4 }, { 1787, 10, -3 }, { -23515, 10, -4 }, { -30452, 10, -4 }, { -15264, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03FC89D300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 983171, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 50829, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10616163 171 18341618139486028463", "114674 6 15964253333721854071", "11578080 2 18194375979323778261", "12403259 327 17274241856371746313", "12553582 1 18409723002144141273", "12633257 1 17489298664390234371", "13257819 101 14707787220234235070", "14117953 113 17980472370112319861", "14725015 67 15527137331953750411", "15064986 96 18055658130697980259", "15403338 16 17679019305959527691", "15537594 2 18409737269914566443", "16110190 28 18196931068046601970", "17349148 13 17749384863234567320", "19319366 153 18120382218000793133", "20715895 44 9725983481701117299", "235170 7 14851899018705155554", "23598288 3 18190737527589794673", "238 59 17242149448413625513", "392239 28 18128516345189451024", "463206 1 18266180711060384851", "57091435 65 18336835173806283598", "602551 16 17846223292698061660", "7064713 232 17916299438170770763" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48402, 10, -2 }, { 957, 10, -2 }, { 395, 10, -2 }, { 171, 10, -2 }, { 73, 10, -2 }, { 252, 10, -2 }, { -18, 10, -2 }, { 329, 10, -2 }, { 149, 10, -2 }, { -143, 10, -2 }, { -55, 10, -2 }, { 18, 10, -2 }, { 81, 10, -2 }, { -354, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1035905, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2681, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 25, 8, 125, 20, 137, 123, 19, 112, 88, 73, 68, 78, 100, 92, 141, 59, 5, 16, 149, 151, 108, 42, 83, 94, 81, 132, 102, 87, 145, 2, 116, 82, 119, 55, 34, 60, 43, 86, 148, 11, 93, 29, 61, 22, 58, 138, 133, 70, 146, 79, 90, 129, 10, 13, 63, 117, 41, 122, 31, 51, 36, 134, 56, 39, 111, 47, 28, 17, 101, 6, 4, 104, 57, 114, 118, 121, 74, 40, 89, 45, 143, 66, 96, 49, 103, 80, 32, 120, 46, 14, 142, 52, 64, 107, 77, 110, 147, 75, 135, 30, 15, 99, 115, 23, 67, 18, 84, 144, 71, 21, 69, 127, 130, 95, 48, 106, 7, 72, 131, 35, 9, 126, 3, 136, 91, 26, 139, 98, 113, 33, 105, 109, 24, 62, 53, 85, 150, 140, 124, 50, 54, 44, 76, 65, 97, 38, 12, 128, 37, 27 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.17", "10 -0.14", "11 0.13", "12 0.2", "13 0.08", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.08", "18 0.09", "19 -0.15", "2 -0.43", "20 0.1", "21 -0.15", "22 -0.15", "23 0.66", "24 0.63", "25 0.28", "26 0.28", "29 0.15", "3 -0.43", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.4", "36 0.4", "4 -0.57", "5 -0.52", "6 -0.52", "7 -0.57", "8 0.91", "9 -0.9" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 8, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "10", "1 1 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 anion", "1 6 acceptor", "1 7 acceptor", "1 9 cation", "1 9 donor", "6 10 11 13 14 15 16 rings", "6 17 18 19 20 21 22 rings" } } }, count { heavy-atom 26, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }